4-[(Z)-(2-ethoxyphenyl)methylideneamino]-3-(naphthalen-1-ylmethyl)-1H-1,2,4-triazole-5-thione

C22H20N4OS — CID 7992366

IUPAC4-[(Z)-(2-ethoxyphenyl)methylideneamino]-3-(naphthalen-1-ylmethyl)-1H-1,2,4-triazole-5-thione
SMILESCCOc1ccccc1/C=N\n1c(Cc2cccc3ccccc23)n[nH]c1=S
InChIInChI=1S/C22H20N4OS/c1-2-27-20-13-6-4-9-18(20)15-23-26-21(24-25-22(26)28)14-17-11-7-10-16-8-3-5-12-19(16)17/h3-13,15H,2,14H2,1H3,(H,25,28)/b23-15-
InChIKeyVIBGMXFXWIFXHK-HAHDFKILSA-N
MW388.50 g/mol
LogP4.97
Rot. Bonds6

About 4-[(Z)-(2-ethoxyphenyl)methylideneamino]-3-(naphthalen-1-ylmethyl)-1H-1,2,4-triazole-5-thione

4-[(Z)-(2-ethoxyphenyl)methylideneamino]-3-(naphthalen-1-ylmethyl)-1H-1,2,4-triazole-5-thione (PubChem CID 7992366) has the molecular formula C22H20N4OS and a molecular weight of 388.50 g/mol. Its IUPAC name is 4-[(Z)-(2-ethoxyphenyl)methylideneamino]-3-(naphthalen-1-ylmethyl)-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-[(Z)-(2-ethoxyphenyl)methylideneamino]-3-(naphthalen-1-ylmethyl)-1H-1,2,4-triazole-5-thione
PubChem CID7992366
Molecular FormulaC22H20N4OS
Molecular Weight388.50 g/mol
Exact Mass388.14
IUPAC Name4-[(Z)-(2-ethoxyphenyl)methylideneamino]-3-(naphthalen-1-ylmethyl)-1H-1,2,4-triazole-5-thione
SMILESCCOc1ccccc1/C=N\n1c(Cc2cccc3ccccc23)n[nH]c1=S
InChIInChI=1S/C22H20N4OS/c1-2-27-20-13-6-4-9-18(20)15-23-26-21(24-25-22(26)28)14-17-11-7-10-16-8-3-5-12-19(16)17/h3-13,15H,2,14H2,1H3,(H,25,28)/b23-15-
InChIKeyVIBGMXFXWIFXHK-HAHDFKILSA-N
XLogP4.97
TPSA55.20 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.50
LogP ≤ 54.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

4-[(E)-(3-ethoxy-2-hydroxyphenyl)methylideneamino]-3-(naphthalen-1-ylmethyl)-1H-1,2,4-triazole-5-thione
CID 135849470
3-benzyl-4-[(Z)-(2-ethoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 110520263
4-[(Z)-(3,4-dimethoxyphenyl)methylideneamino]-3-(naphthalen-1-ylmethyl)-1H-1,2,4-triazole-5-thione
CID 8002393
3-benzyl-4-[(Z)-(2-ethoxy-3-methoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 110520131
4-[(E)-(4-hydroxyphenyl)methylideneamino]-3-(naphthalen-1-ylmethyl)-1H-1,2,4-triazole-5-thione
CID 135828380
1,5-dimethyl-4-[(Z)-[3-(naphthalen-1-ylmethyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]iminomethyl]pyrrole-2-carbonitrile
CID 9174410
4-[(2-ethoxyphenyl)methylideneamino]-3-(furan-2-yl)-1H-1,2,4-triazole-5-thione
CID 949008
3-ethyl-4-[(E)-(2-hexoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 110339502
4-[(Z)-(3-ethoxy-2-hydroxyphenyl)methylideneamino]-3-propyl-1H-1,2,4-triazole-5-thione
CID 136873876
3-cyclopropyl-4-[(Z)-(2-ethoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 9358173
4-[(Z)-(2-ethoxy-3-methoxyphenyl)methylideneamino]-3-[(4-fluorophenyl)methyl]-1H-1,2,4-triazole-5-thione
CID 110520960
4-[(Z)-[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylideneamino]-3-(naphthalen-1-ylmethyl)-1H-1,2,4-triazole-5-thione
CID 137252566

Frequently Asked Questions

What is the IUPAC name of 4-[(Z)-(2-ethoxyphenyl)methylideneamino]-3-(naphthalen-1-ylmethyl)-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-[(Z)-(2-ethoxyphenyl)methylideneamino]-3-(naphthalen-1-ylmethyl)-1H-1,2,4-triazole-5-thione (CID 7992366) is 4-[(Z)-(2-ethoxyphenyl)methylideneamino]-3-(naphthalen-1-ylmethyl)-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-[(Z)-(2-ethoxyphenyl)methylideneamino]-3-(naphthalen-1-ylmethyl)-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-[(Z)-(2-ethoxyphenyl)methylideneamino]-3-(naphthalen-1-ylmethyl)-1H-1,2,4-triazole-5-thione is CCOc1ccccc1/C=N\n1c(Cc2cccc3ccccc23)n[nH]c1=S.
What is the InChIKey of 4-[(Z)-(2-ethoxyphenyl)methylideneamino]-3-(naphthalen-1-ylmethyl)-1H-1,2,4-triazole-5-thione?
The InChIKey is VIBGMXFXWIFXHK-HAHDFKILSA-N. The full InChI is InChI=1S/C22H20N4OS/c1-2-27-20-13-6-4-9-18(20)15-23-26-21(24-25-22(26)28)14-17-11-7-10-16-8-3-5-12-19(16)17/h3-13,15H,2,14H2,1H3,(H,25,28)/b23-15-.
What are the key properties of 4-[(Z)-(2-ethoxyphenyl)methylideneamino]-3-(naphthalen-1-ylmethyl)-1H-1,2,4-triazole-5-thione?
4-[(Z)-(2-ethoxyphenyl)methylideneamino]-3-(naphthalen-1-ylmethyl)-1H-1,2,4-triazole-5-thione has a molecular weight of 388.50 g/mol, XLogP of 4.97, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(Z)-(2-ethoxyphenyl)methylideneamino]-3-(naphthalen-1-ylmethyl)-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 7992366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).